4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide

C28H30N2O2S — CID 137467503

IUPAC4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide
SMILESCC(=O)c1ccc(S(=O)N[C@H]2CCCC(N3c4ccccc4CCc4ccccc43)C2)cc1
InChIInChI=1S/C28H30N2O2S/c1-20(31)21-15-17-26(18-16-21)33(32)29-24-9-6-10-25(19-24)30-27-11-4-2-7-22(27)13-14-23-8-3-5-12-28(23)30/h2-5,7-8,11-12,15-18,24-25,29H,6,9-10,13-14,19H2,1H3/t24-,25?,33?/m0/s1
InChIKeyNMEAFWZQEYMFLS-JFTABLNESA-N
MW458.63 g/mol
LogP5.75
Rot. Bonds5

About 4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide

4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide (PubChem CID 137467503) has the molecular formula C28H30N2O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is 4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide.

Molecular Properties

Compound Name4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide
PubChem CID137467503
Molecular FormulaC28H30N2O2S
Molecular Weight458.63 g/mol
Exact Mass458.20
IUPAC Name4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide
SMILESCC(=O)c1ccc(S(=O)N[C@H]2CCCC(N3c4ccccc4CCc4ccccc43)C2)cc1
InChIInChI=1S/C28H30N2O2S/c1-20(31)21-15-17-26(18-16-21)33(32)29-24-9-6-10-25(19-24)30-27-11-4-2-7-22(27)13-14-23-8-3-5-12-28(23)30/h2-5,7-8,11-12,15-18,24-25,29H,6,9-10,13-14,19H2,1H3/t24-,25?,33?/m0/s1
InChIKeyNMEAFWZQEYMFLS-JFTABLNESA-N
XLogP5.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide with MolForge

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Related Compounds

2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol
CID 144921544
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2,3-dihydroindole-1-carboxamide
CID 14809231
N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78323204
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentan-1-amine;ethane
CID 144534685
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexan-1-one
CID 71259180
2-(4-acetylanilino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 9080074
N-(4-acetylphenyl)-3,4-dihydro-2H-quinoline-1-sulfonamide
CID 110865860
4-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 139083931
1-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)phenyl]ethanone
CID 171971045
2,3-dihydroindol-1-yl N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 67887760
1-[4-[(2S)-2-hydroxy-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 51927189
4,4-dimethyl-1-propan-2-ylidene-5,6-dihydro-4aH-[1,3]oxazino[3,4-a]quinolin-3-one
CID 44668519

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide?
The IUPAC name of 4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide (CID 137467503) is 4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide.
What is the SMILES notation for 4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide?
The canonical SMILES for 4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide is CC(=O)c1ccc(S(=O)N[C@H]2CCCC(N3c4ccccc4CCc4ccccc43)C2)cc1.
What is the InChIKey of 4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide?
The InChIKey is NMEAFWZQEYMFLS-JFTABLNESA-N. The full InChI is InChI=1S/C28H30N2O2S/c1-20(31)21-15-17-26(18-16-21)33(32)29-24-9-6-10-25(19-24)30-27-11-4-2-7-22(27)13-14-23-8-3-5-12-28(23)30/h2-5,7-8,11-12,15-18,24-25,29H,6,9-10,13-14,19H2,1H3/t24-,25?,33?/m0/s1.
What are the key properties of 4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide?
4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide has a molecular weight of 458.63 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(1S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]benzenesulfinamide is sourced from PubChem (CID 137467503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).